Search found 18 matches

by Chaure
Wed Dec 18, 2019 1:36 am
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor, This is what striking me for a long time. As you see I have three different values of bader charges for three different commands for the same compound and for the outfiles of same calculation. 1. bader -b weight CHGCAR 2. bader CHGCAR -ref CHGCAR_sum 3. bader -b weight CHGCAR -ref CH...
by Chaure
Tue Dec 17, 2019 1:07 am
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor, I have two different values of bader charge while issuing two commands on the same compound: 1. bader -b weight CHGCAR # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.886798 0.832153 7.178721 11.776657 1.123510 1...
by Chaure
Tue Dec 17, 2019 12:27 am
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor,
Thank you so much for making me clear on bader charge analysis .
Sincerely
by Chaure
Mon Dec 16, 2019 10:23 pm
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor, Is it also necessary to get total(Valence+core)electrons equal by doing bader CHGCAR_sum only in ACF.dat and sum of all (valence + core) electrons on all the atoms. At beginning i get confused with this step that i tried to match number of electrons in this way and keep on increasing...
by Chaure
Thu Dec 12, 2019 9:37 pm
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor, When i issued bader -b weight CHGCAR -ref CHGCAR_sum I got the value of charge on ACF.dat file as follows. As you said -b weight method is more accurate. Now let's calculate charge transfer on each atom. We have the formula to calculate charge transfer as: Charge transfer or Net bade...
by Chaure
Thu Dec 12, 2019 7:55 pm
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor,
So in this case I don't need further calculations increasing FFT for convergence, right ?
by Chaure
Thu Dec 12, 2019 6:15 pm
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor,
I attached my files here. I have issued bader -b weight CHGCAR -ref CHGCAR_sum.Please let me know if i need to do further FFT grid convergence calculation or not. I am not able to attach files here. So i sent your email. Later you can paste my files here.
Sincerely,
by Chaure
Thu Dec 12, 2019 5:46 pm
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor, I am able to get equal number of electrons in ACF.dat and total ZVAL even with default FFT, I mean without increasing its value. Finally, I want to understand that how and when we could be confirmed that our FFT values are converged? If the default values are giving correct charge tr...
by Chaure
Thu Dec 12, 2019 4:38 pm
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor,
I want to do convergence of bader charge on each atom by increasing fft. Here also, I have never achieved total electrons in ACF.dat file equal to total ZVAL for all atoms though I keep on increasing FFT in each step by 50%.
Sincerely,
by Chaure
Mon Dec 09, 2019 2:12 pm
Forum: VTSTTools
Topic: Vacancy migration frequency
Replies: 5
Views: 10814

Re: Vacancy migration frequency

Dear Professor,
Can we use the INCAR tags to run vibrational frequency like IBRION = 5 or 6 in the same NEB run. Also Do we need to set selective dynamics like calculating mode in one direction like z.
Sincerely
by Chaure
Sun Dec 08, 2019 8:58 pm
Forum: VTSTTools
Topic: Vacancy migration frequency
Replies: 5
Views: 10814

Re: Vacancy migration frequency

Dear Professor,
Is there any link to calculate normal mode frequency at reactant and saddle point?
Sincerely
by Chaure
Sun Dec 08, 2019 4:33 pm
Forum: VTSTTools
Topic: Vacancy migration frequency
Replies: 5
Views: 10814

Vacancy migration frequency

Dear users,
If I calculate energy barrier for vacancy migration, How Can one calculate vacancy migration frequency ?
Sincerely
by Chaure
Sat Dec 07, 2019 5:03 am
Forum: VTSTTools
Topic: VTST compilation
Replies: 3
Views: 10115

Re: VTST compilation

Dear Professor,
In that sense can I run G-SSNEB, CI-NEB in VASP just only by making images by nebmake.pl without compilation ?
by Chaure
Fri Dec 06, 2019 9:03 pm
Forum: VTSTTools
Topic: VTST compilation
Replies: 3
Views: 10115

VTST compilation

Dear admin, I have seen in VTST manual that we have to compile VTST code in order to run NEB in VASP. But i have been running NEB without compilation in VASP. I first make images with nebmake.pl and run NEB calculation in VASP with relaxation of the images. and then i extract energy value for each i...
by Chaure
Fri Dec 06, 2019 8:21 pm
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 32937

Re: Bader Charge analysis

Dear Professor,
Some of the elements like Sb, Zn do not have _sv or _pv potential but have _sv_GW or _pv_GW. In that case , can we use _GW potential to calculate charge transfer.
Sincerely,
DT